3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione

C22H15FN4O3S — CID 53131210

IUPAC3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-c1noc(Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)n1
InChIInChI=1S/C22H15FN4O3S/c1-13-6-2-3-7-14(13)20-24-18(30-25-20)12-26-17-10-11-31-19(17)21(28)27(22(26)29)16-9-5-4-8-15(16)23/h2-11H,12H2,1H3
InChIKeyGMEPXWNOSPYLMM-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.76
Rot. Bonds4

About 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione

3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53131210) has the molecular formula C22H15FN4O3S and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53131210
Molecular FormulaC22H15FN4O3S
Molecular Weight434.45 g/mol
Exact Mass434.08
IUPAC Name3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-c1noc(Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)n1
InChIInChI=1S/C22H15FN4O3S/c1-13-6-2-3-7-14(13)20-24-18(30-25-20)12-26-17-10-11-31-19(17)21(28)27(22(26)29)16-9-5-4-8-15(16)23/h2-11H,12H2,1H3
InChIKeyGMEPXWNOSPYLMM-UHFFFAOYSA-N
XLogP3.76
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 53131210) is 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is Cc1ccccc1-c1noc(Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)n1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is GMEPXWNOSPYLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O3S/c1-13-6-2-3-7-14(13)20-24-18(30-25-20)12-26-17-10-11-31-19(17)21(28)27(22(26)29)16-9-5-4-8-15(16)23/h2-11H,12H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 434.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53131210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).